1F5T

DIPHTHERIA TOX REPRESSOR (C102D MUTANT) COMPLEXED WITH NICKEL AND DTXR CONSENSUS BINDING SEQUENCE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	110
Detector technology	CCD
Detector	ADSC QUANTUM
Spacegroup name	P 41
Unit cell lengths	116.178, 116.178, 142.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.830 - 3.000
R-factor	0.245
Rwork	0.245
R-free	0.27300
RMSD bond length	0.007
RMSD bond angle	19.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	3.000
Rmerge	0.149
Total number of observations	520936 *
Number of reflections	37719
<I/σ(I)>	10.5
Completeness [%]	99.2
Redundancy	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	drop consists of 2 micro litter of protein solution and 1 micro litter of reservoir solution *

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	sodium cacodylate
2	1	1	MgCl2
3	1	1	spermine
4	1	2	MgCl2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	0.5 (mM)
10	1	reservoir		10 (mM)
11	1	reservoir	spermine	2 (mM)
2	1	drop	DNA	0.66 (mM)
3	1	drop	Tris-HCl	27 (mM)
4	1	drop		320 (mM)
5	1	drop	dithiothreitol	0.74 (mM)
6	1	drop		4.9 (mM)
7	1	drop		49 (mM)
8	1	drop		1.48 (mM)
9	1	reservoir	sodium cacodylate	100 (mM)